REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2b9n_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVIFLKDVK GKGKKGEIKN VADGYANNFL FKQGLAIEAT PANLKALEAQ DATA SEQUENCE KQKEQRQAAE ELANAKKLKE QLEKLTVTIP AKAGEGXRLF GSITSKQIAE DATA SEQUENCE SLQAQHGLKL DKRKIELADA IRALGYTNVP VKLHPEVTAT LKVHVTEQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 2 K N 4.140 124.557 120.400 0.029 0.000 2.083 2 K HA 0.482 4.802 4.320 0.000 0.000 0.246 2 K C -1.319 175.354 176.600 0.122 0.000 1.160 2 K CA -0.143 56.184 56.287 0.067 0.000 1.060 2 K CB -0.023 32.510 32.500 0.055 0.000 1.417 2 K HN 0.572 nan 8.250 nan 0.000 0.329 3 V N 6.302 126.308 119.914 0.153 0.000 2.389 3 V HA 0.113 4.233 4.120 0.000 0.000 0.264 3 V C 1.040 177.376 176.094 0.403 0.000 1.049 3 V CA -0.260 62.198 62.300 0.263 0.000 0.932 3 V CB 0.873 32.775 31.823 0.132 0.000 1.011 3 V HN 0.711 nan 8.190 nan 0.000 0.475 4 I N 7.343 128.108 120.570 0.324 0.000 3.780 4 I HA 0.144 4.314 4.170 0.000 0.000 0.312 4 I C 0.657 176.449 176.117 -0.542 0.000 1.377 4 I CA -0.013 61.251 61.300 -0.059 0.000 1.224 4 I CB -0.883 36.900 38.000 -0.362 0.000 1.110 4 I HN 0.809 nan 8.210 nan 0.000 0.418 5 F N -0.494 119.606 119.950 0.251 0.000 1.389 5 F HA -0.325 4.202 4.527 0.000 0.000 0.070 5 F C 0.543 176.418 175.800 0.125 0.000 0.145 5 F CA 0.443 58.563 58.000 0.200 0.000 0.295 5 F CB -0.466 38.592 39.000 0.096 0.000 0.715 5 F HN 0.049 nan 8.300 nan 0.000 0.664 6 L N -0.417 120.934 121.223 0.213 0.000 5.779 6 L HA 0.140 4.480 4.340 0.000 0.000 0.585 6 L C 0.159 177.101 176.870 0.119 0.000 0.604 6 L CA 1.137 56.013 54.840 0.060 0.000 2.463 6 L CB -0.655 41.380 42.059 -0.040 0.000 1.850 6 L HN 1.144 nan 8.230 nan 0.000 0.564 7 K N -0.424 120.079 120.400 0.172 0.000 2.958 7 K HA 0.077 4.397 4.320 0.000 0.000 0.299 7 K C -0.260 176.411 176.600 0.117 0.000 2.901 7 K CA 0.442 56.803 56.287 0.124 0.000 1.550 7 K CB -0.090 32.469 32.500 0.098 0.000 3.146 7 K HN -0.047 nan 8.250 nan 0.000 0.326 8 D N 0.405 120.869 120.400 0.106 0.000 1.905 8 D HA 0.165 4.805 4.640 0.000 0.000 0.296 8 D C 0.188 176.534 176.300 0.076 0.000 1.073 8 D CA 2.012 56.059 54.000 0.078 0.000 0.957 8 D CB 0.307 41.146 40.800 0.065 0.000 1.165 8 D HN 0.207 nan 8.370 nan 0.000 0.422 9 V N -0.492 119.458 119.914 0.060 0.000 5.287 9 V HA -0.229 3.891 4.120 0.000 0.000 0.298 9 V C 0.543 176.657 176.094 0.032 0.000 0.368 9 V CA 1.335 63.662 62.300 0.046 0.000 0.757 9 V CB -2.033 29.816 31.823 0.043 0.000 0.626 9 V HN 0.848 nan 8.190 nan 0.000 1.445 10 K N -3.207 117.213 120.400 0.034 0.000 2.726 10 K HA 0.107 4.427 4.320 0.000 0.000 0.229 10 K C 0.710 177.327 176.600 0.028 0.000 1.527 10 K CA 0.793 57.095 56.287 0.026 0.000 1.173 10 K CB -1.098 31.413 32.500 0.019 0.000 1.867 10 K HN 1.569 nan 8.250 nan 0.000 0.611 11 G N 0.420 109.242 108.800 0.036 0.000 3.307 11 G HA2 0.215 4.175 3.960 0.000 0.000 0.147 11 G HA3 0.215 4.175 3.960 0.000 0.000 0.147 11 G C -0.360 174.570 174.900 0.050 0.000 1.183 11 G CA 0.283 45.406 45.100 0.037 0.000 1.485 11 G HN -0.030 nan 8.290 nan 0.000 0.726 12 K N 0.516 120.947 120.400 0.052 0.000 2.544 12 K HA 0.215 4.535 4.320 0.000 0.000 0.213 12 K C 1.368 178.015 176.600 0.079 0.000 1.392 12 K CA 0.657 56.983 56.287 0.065 0.000 0.980 12 K CB 0.485 33.016 32.500 0.052 0.000 1.177 12 K HN 0.627 nan 8.250 nan 0.000 0.570 13 G N 3.945 112.783 108.800 0.063 0.000 2.554 13 G HA2 -0.223 3.737 3.960 0.000 0.000 0.302 13 G HA3 -0.223 3.737 3.960 0.000 0.000 0.302 13 G C -0.022 174.945 174.900 0.111 0.000 0.537 13 G CA 0.406 45.544 45.100 0.063 0.000 1.710 13 G HN 0.221 nan 8.290 nan 0.000 0.372 14 K N 0.975 121.464 120.400 0.147 0.000 3.277 14 K HA 0.095 4.415 4.320 0.000 0.000 0.280 14 K C -0.054 176.736 176.600 0.318 0.000 1.182 14 K CA 0.129 56.577 56.287 0.267 0.000 1.219 14 K CB 0.149 32.749 32.500 0.165 0.000 1.373 14 K HN 0.287 nan 8.250 nan 0.000 0.392 15 K N 0.195 120.708 120.400 0.187 0.000 2.540 15 K HA 0.243 4.563 4.320 0.000 0.000 0.218 15 K C 0.464 177.004 176.600 -0.101 0.000 1.017 15 K CA -0.542 55.802 56.287 0.095 0.000 1.029 15 K CB 1.100 33.621 32.500 0.036 0.000 1.348 15 K HN 0.265 nan 8.250 nan 0.000 0.508 16 G N 1.707 110.436 108.800 -0.120 0.000 2.258 16 G HA2 -0.337 3.623 3.960 0.000 0.000 0.274 16 G HA3 -0.337 3.623 3.960 0.000 0.000 0.274 16 G C -0.509 173.692 174.900 -1.166 0.000 1.021 16 G CA 0.005 44.782 45.100 -0.539 0.000 0.798 16 G HN 0.619 nan 8.290 nan 0.000 0.507 17 E N 0.092 119.160 120.200 -1.887 0.000 2.069 17 E HA 0.318 4.668 4.350 0.000 0.000 0.254 17 E C 0.678 176.743 176.600 -0.891 0.000 1.088 17 E CA -0.557 55.234 56.400 -1.014 0.000 1.017 17 E CB 0.766 30.249 29.700 -0.362 0.000 1.226 17 E HN 0.607 nan 8.360 nan 0.000 0.458 18 I N 1.657 121.882 120.570 -0.575 0.000 2.396 18 I HA 0.181 4.351 4.170 0.000 0.000 0.289 18 I C -0.683 175.448 176.117 0.024 0.000 1.056 18 I CA -0.057 61.285 61.300 0.070 0.000 1.365 18 I CB 0.326 38.408 38.000 0.136 0.000 1.407 18 I HN 0.027 nan 8.210 nan 0.000 0.509 19 K N 5.934 126.386 120.400 0.087 0.000 2.541 19 K HA 0.279 4.599 4.320 0.000 0.000 0.250 19 K C -0.859 175.757 176.600 0.028 0.000 0.950 19 K CA -0.680 55.627 56.287 0.034 0.000 0.805 19 K CB 1.517 34.032 32.500 0.025 0.000 1.166 19 K HN 0.600 nan 8.250 nan 0.000 0.430 20 N N 2.965 121.669 118.700 0.007 0.000 2.797 20 N HA -0.065 4.675 4.740 0.000 0.000 0.317 20 N C 1.278 176.771 175.510 -0.029 0.000 1.198 20 N CA 0.138 53.178 53.050 -0.016 0.000 1.176 20 N CB -0.319 38.153 38.487 -0.025 0.000 1.446 20 N HN 0.287 nan 8.380 nan 0.000 0.523 21 V N 0.429 120.321 119.914 -0.036 0.000 2.380 21 V HA -0.206 3.914 4.120 0.000 0.000 0.251 21 V C 1.025 177.099 176.094 -0.034 0.000 1.063 21 V CA 1.447 63.725 62.300 -0.036 0.000 1.055 21 V CB -1.429 30.308 31.823 -0.144 0.000 0.657 21 V HN 0.795 nan 8.190 nan 0.000 0.455 22 A N -0.623 122.116 122.820 -0.136 0.000 2.435 22 A HA 0.088 4.408 4.320 0.000 0.000 0.686 22 A C 0.017 177.323 177.584 -0.463 0.000 0.138 22 A CA -0.423 51.412 52.037 -0.336 0.000 0.024 22 A CB -1.566 17.174 19.000 -0.434 0.000 3.974 22 A HN 0.595 nan 8.150 nan 0.000 0.548 23 D N 0.425 120.565 120.400 -0.433 0.000 4.246 23 D HA -0.084 4.556 4.640 0.000 0.000 0.282 23 D C 1.729 178.091 176.300 0.103 0.000 2.340 23 D CA 2.633 56.499 54.000 -0.224 0.000 0.956 23 D CB -0.739 39.882 40.800 -0.298 0.000 1.058 23 D HN 1.982 nan 8.370 nan 0.000 1.192 24 G N -1.037 107.941 108.800 0.296 0.000 2.728 24 G HA2 -0.392 3.568 3.960 0.000 0.000 0.224 24 G HA3 -0.392 3.568 3.960 0.000 0.000 0.224 24 G C 1.141 176.377 174.900 0.560 0.000 1.123 24 G CA 2.105 47.406 45.100 0.335 0.000 0.755 24 G HN 0.644 nan 8.290 nan 0.000 0.622 25 Y N 0.686 121.285 120.300 0.498 0.000 1.681 25 Y HA -0.277 4.273 4.550 0.000 0.000 0.166 25 Y C 3.214 178.373 175.900 -1.236 0.000 0.885 25 Y CA 0.612 59.646 58.100 1.556 0.000 0.810 25 Y CB -1.087 37.843 38.460 0.783 0.000 0.765 25 Y HN 0.255 nan 8.280 nan 0.000 0.630 26 A N 0.434 122.994 122.820 -0.434 0.000 2.042 26 A HA -0.311 4.009 4.320 0.000 0.000 0.222 26 A C 1.912 178.876 177.584 -1.034 0.000 1.167 26 A CA 2.079 53.548 52.037 -0.946 0.000 0.649 26 A CB -1.064 17.724 19.000 -0.353 0.000 0.809 26 A HN 0.700 nan 8.150 nan 0.000 0.457 27 N N 0.917 119.248 118.700 -0.616 0.000 2.004 27 N HA -0.209 4.531 4.740 0.000 0.000 0.196 27 N C 1.725 177.015 175.510 -0.367 0.000 1.064 27 N CA 2.086 54.937 53.050 -0.332 0.000 0.855 27 N CB -0.551 37.885 38.487 -0.085 0.000 1.056 27 N HN 0.507 nan 8.380 nan 0.000 0.423 28 N N 0.101 118.644 118.700 -0.261 0.000 2.106 28 N HA -0.123 4.617 4.740 0.000 0.000 0.188 28 N C 1.783 177.287 175.510 -0.010 0.000 1.029 28 N CA 1.555 54.597 53.050 -0.013 0.000 0.848 28 N CB -0.458 38.156 38.487 0.211 0.000 1.007 28 N HN 0.356 nan 8.380 nan 0.000 0.423 29 F N 0.036 119.970 119.950 -0.027 0.000 2.407 29 F HA 0.226 4.753 4.527 0.000 0.000 0.299 29 F C 2.168 177.929 175.800 -0.065 0.000 1.097 29 F CA 0.230 58.209 58.000 -0.035 0.000 1.422 29 F CB -0.790 38.190 39.000 -0.034 0.000 1.067 29 F HN -0.056 nan 8.300 nan 0.000 0.539 30 L N -1.736 119.245 121.223 -0.403 0.000 2.221 30 L HA 0.085 4.425 4.340 0.000 0.000 0.202 30 L C 1.736 178.475 176.870 -0.218 0.000 1.074 30 L CA 0.639 55.221 54.840 -0.429 0.000 0.795 30 L CB -0.334 41.186 42.059 -0.898 0.000 0.960 30 L HN 0.038 nan 8.230 nan 0.000 0.458 31 F N -0.758 119.131 119.950 -0.102 0.000 2.637 31 F HA 0.165 4.692 4.527 0.000 0.000 0.284 31 F C 2.223 177.997 175.800 -0.043 0.000 1.105 31 F CA -0.342 57.617 58.000 -0.068 0.000 1.356 31 F CB -0.473 38.477 39.000 -0.084 0.000 1.096 31 F HN -0.231 nan 8.300 nan 0.000 0.616 32 K N 1.018 121.493 120.400 0.125 0.000 2.059 32 K HA -0.244 4.076 4.320 0.000 0.000 0.212 32 K C 1.850 178.501 176.600 0.084 0.000 1.050 32 K CA 1.584 57.921 56.287 0.083 0.000 0.927 32 K CB -0.799 31.739 32.500 0.064 0.000 0.714 32 K HN 0.434 nan 8.250 nan 0.000 0.447 33 Q N -0.759 119.094 119.800 0.088 0.000 2.135 33 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 33 Q C 0.401 176.458 176.000 0.094 0.000 0.981 33 Q CA 1.066 56.920 55.803 0.085 0.000 0.856 33 Q CB -0.002 28.785 28.738 0.081 0.000 0.902 33 Q HN 0.539 nan 8.270 nan 0.000 0.425 34 G N 0.244 109.130 108.800 0.143 0.000 2.780 34 G HA2 -0.098 3.862 3.960 0.000 0.000 0.364 34 G HA3 -0.098 3.862 3.960 0.000 0.000 0.364 34 G C -0.433 174.548 174.900 0.136 0.000 1.045 34 G CA -0.463 44.703 45.100 0.111 0.000 1.202 34 G HN 0.195 nan 8.290 nan 0.000 0.534 35 L N -0.028 121.335 121.223 0.232 0.000 2.679 35 L HA 0.586 4.926 4.340 0.000 0.000 0.314 35 L C 0.515 177.501 176.870 0.193 0.000 1.303 35 L CA 0.135 55.122 54.840 0.245 0.000 0.677 35 L CB -0.407 41.831 42.059 0.297 0.000 1.040 35 L HN 2.317 nan 8.230 nan 0.000 0.531 36 A N -0.533 122.057 122.820 -0.383 0.000 5.692 36 A HA 0.408 4.728 4.320 0.000 0.000 0.254 36 A C -1.569 175.027 177.584 -1.647 0.000 2.453 36 A CA -0.123 51.385 52.037 -0.882 0.000 0.662 36 A CB -0.665 17.991 19.000 -0.573 0.000 1.176 36 A HN 0.127 nan 8.150 nan 0.000 0.339 37 I N -1.035 118.665 120.570 -1.449 0.000 3.437 37 I HA 0.491 4.661 4.170 0.000 0.000 0.319 37 I C -0.356 175.530 176.117 -0.384 0.000 1.259 37 I CA -0.283 60.425 61.300 -0.986 0.000 0.927 37 I CB 1.222 38.932 38.000 -0.484 0.000 1.322 37 I HN 0.805 nan 8.210 nan 0.000 0.473 38 E N 0.388 120.506 120.200 -0.136 0.000 2.248 38 E HA 0.604 4.954 4.350 0.000 0.000 0.272 38 E C 0.648 177.228 176.600 -0.034 0.000 1.008 38 E CA 0.040 56.441 56.400 0.000 0.000 0.856 38 E CB 1.303 31.027 29.700 0.041 0.000 1.120 38 E HN 0.677 nan 8.360 nan 0.000 0.397 39 A N 2.516 125.339 122.820 0.006 0.000 1.670 39 A HA -0.361 3.959 4.320 0.000 0.000 0.312 39 A C 0.996 178.565 177.584 -0.025 0.000 3.495 39 A CA 2.464 54.503 52.037 0.003 0.000 0.917 39 A CB -2.106 16.902 19.000 0.014 0.000 0.783 39 A HN 0.811 nan 8.150 nan 0.000 0.530 40 T N 0.346 114.884 114.554 -0.027 0.000 1.821 40 T HA -0.072 4.278 4.350 0.000 0.000 0.600 40 T C -1.103 173.578 174.700 -0.032 0.000 0.922 40 T CA 0.611 62.690 62.100 -0.035 0.000 3.215 40 T CB -0.786 68.049 68.868 -0.057 0.000 1.808 40 T HN 0.539 nan 8.240 nan 0.000 0.359 41 P HA -0.339 nan 4.420 nan 0.000 0.222 41 P C 1.659 178.946 177.300 -0.021 0.000 1.157 41 P CA 2.099 65.190 63.100 -0.014 0.000 0.905 41 P CB -0.161 31.533 31.700 -0.011 0.000 0.792 42 A N -0.365 122.438 122.820 -0.027 0.000 1.906 42 A HA -0.379 3.941 4.320 0.000 0.000 0.222 42 A C 2.046 179.606 177.584 -0.040 0.000 1.282 42 A CA 3.001 55.018 52.037 -0.033 0.000 0.675 42 A CB -1.886 17.090 19.000 -0.040 0.000 0.838 42 A HN 0.389 nan 8.150 nan 0.000 0.469 43 N N -0.084 118.582 118.700 -0.056 0.000 2.081 43 N HA -0.019 4.721 4.740 0.000 0.000 0.191 43 N C 1.558 177.041 175.510 -0.044 0.000 1.053 43 N CA 1.192 54.199 53.050 -0.072 0.000 0.846 43 N CB -0.439 37.976 38.487 -0.119 0.000 1.032 43 N HN 0.390 nan 8.380 nan 0.000 0.431 44 L N 1.053 122.258 121.223 -0.029 0.000 2.525 44 L HA -0.258 4.082 4.340 0.000 0.000 0.223 44 L C 2.060 178.933 176.870 0.005 0.000 1.128 44 L CA 1.307 56.150 54.840 0.005 0.000 0.790 44 L CB -0.422 41.644 42.059 0.012 0.000 0.902 44 L HN 0.285 nan 8.230 nan 0.000 0.445 45 K N -1.068 119.326 120.400 -0.010 0.000 2.244 45 K HA 0.100 4.420 4.320 0.000 0.000 0.200 45 K C 2.290 178.882 176.600 -0.013 0.000 1.052 45 K CA 0.711 56.994 56.287 -0.008 0.000 0.980 45 K CB 0.034 32.527 32.500 -0.012 0.000 0.838 45 K HN 0.230 nan 8.250 nan 0.000 0.481 46 A N 2.103 124.905 122.820 -0.030 0.000 1.892 46 A HA -0.204 4.116 4.320 0.000 0.000 0.218 46 A C 2.167 179.735 177.584 -0.027 0.000 1.188 46 A CA 1.895 53.908 52.037 -0.041 0.000 0.631 46 A CB -0.751 18.206 19.000 -0.073 0.000 0.822 46 A HN 0.270 nan 8.150 nan 0.000 0.447 47 L N -1.527 119.685 121.223 -0.018 0.000 2.046 47 L HA -0.035 4.305 4.340 0.000 0.000 0.208 47 L C 2.004 178.898 176.870 0.040 0.000 1.077 47 L CA 2.576 57.432 54.840 0.026 0.000 0.747 47 L CB -1.369 40.746 42.059 0.094 0.000 0.896 47 L HN 0.279 nan 8.230 nan 0.000 0.432 48 E N 0.280 120.499 120.200 0.031 0.000 2.274 48 E HA 0.031 4.381 4.350 0.000 0.000 0.194 48 E C 2.152 178.761 176.600 0.016 0.000 0.996 48 E CA 1.102 57.518 56.400 0.027 0.000 0.840 48 E CB -0.204 29.509 29.700 0.023 0.000 0.772 48 E HN 0.570 nan 8.360 nan 0.000 0.491 49 A N 0.360 123.185 122.820 0.008 0.000 1.873 49 A HA -0.194 4.126 4.320 0.000 0.000 0.215 49 A C 2.155 179.742 177.584 0.005 0.000 1.186 49 A CA 1.685 53.724 52.037 0.003 0.000 0.616 49 A CB -0.526 18.471 19.000 -0.005 0.000 0.823 49 A HN 0.355 nan 8.150 nan 0.000 0.442 50 Q N -0.706 119.097 119.800 0.005 0.000 2.424 50 Q HA 0.055 4.395 4.340 0.000 0.000 0.204 50 Q C 1.546 177.556 176.000 0.017 0.000 0.933 50 Q CA 0.644 56.452 55.803 0.008 0.000 0.929 50 Q CB 0.013 28.752 28.738 0.002 0.000 1.037 50 Q HN 0.620 nan 8.270 nan 0.000 0.511 51 K N -0.162 120.252 120.400 0.024 0.000 2.296 51 K HA -0.083 4.237 4.320 0.000 0.000 0.200 51 K C 1.828 178.440 176.600 0.020 0.000 1.048 51 K CA 1.066 57.370 56.287 0.028 0.000 0.966 51 K CB 0.249 32.771 32.500 0.037 0.000 0.754 51 K HN 0.350 nan 8.250 nan 0.000 0.466 52 Q N 0.283 120.093 119.800 0.016 0.000 2.163 52 Q HA -0.034 4.306 4.340 0.000 0.000 0.198 52 Q C 1.673 177.679 176.000 0.011 0.000 0.954 52 Q CA 0.635 56.445 55.803 0.012 0.000 0.851 52 Q CB 0.178 28.921 28.738 0.009 0.000 0.928 52 Q HN 0.031 nan 8.270 nan 0.000 0.459 53 K N 1.204 121.610 120.400 0.010 0.000 2.002 53 K HA -0.132 4.188 4.320 0.000 0.000 0.209 53 K C 1.850 178.457 176.600 0.012 0.000 1.048 53 K CA 1.083 57.375 56.287 0.008 0.000 0.930 53 K CB -0.321 32.183 32.500 0.006 0.000 0.714 53 K HN 0.191 nan 8.250 nan 0.000 0.438 54 E N 1.494 121.702 120.200 0.015 0.000 2.171 54 E HA -0.202 4.148 4.350 0.000 0.000 0.197 54 E C 1.990 178.602 176.600 0.019 0.000 0.997 54 E CA 1.152 57.563 56.400 0.018 0.000 0.810 54 E CB -0.119 29.594 29.700 0.021 0.000 0.738 54 E HN 0.495 nan 8.360 nan 0.000 0.467 55 Q N -0.261 119.549 119.800 0.016 0.000 2.297 55 Q HA -0.002 4.338 4.340 0.000 0.000 0.204 55 Q C 2.140 178.148 176.000 0.014 0.000 0.962 55 Q CA 0.560 56.372 55.803 0.016 0.000 0.879 55 Q CB 0.026 28.772 28.738 0.013 0.000 0.947 55 Q HN 0.136 nan 8.270 nan 0.000 0.462 56 R N 0.206 120.713 120.500 0.012 0.000 2.127 56 R HA -0.036 4.304 4.340 0.000 0.000 0.217 56 R C 1.739 178.045 176.300 0.010 0.000 1.074 56 R CA 0.723 56.829 56.100 0.009 0.000 0.991 56 R CB 0.222 30.525 30.300 0.006 0.000 0.895 56 R HN 0.138 nan 8.270 nan 0.000 0.450 57 Q N -0.352 119.457 119.800 0.015 0.000 2.436 57 Q HA 0.044 4.384 4.340 0.000 0.000 0.209 57 Q C 1.369 177.388 176.000 0.032 0.000 0.965 57 Q CA 1.171 56.986 55.803 0.020 0.000 0.910 57 Q CB 0.338 29.089 28.738 0.021 0.000 0.980 57 Q HN 0.304 nan 8.270 nan 0.000 0.491 58 A N -0.439 122.401 122.820 0.035 0.000 1.909 58 A HA 0.319 4.639 4.320 0.000 0.000 0.210 58 A C 2.076 179.690 177.584 0.049 0.000 1.273 58 A CA 0.746 52.817 52.037 0.056 0.000 0.654 58 A CB -0.874 18.156 19.000 0.050 0.000 0.945 58 A HN 0.301 nan 8.150 nan 0.000 0.471 59 A N 0.102 122.939 122.820 0.028 0.000 1.933 59 A HA -0.180 4.140 4.320 0.000 0.000 0.218 59 A C 1.970 179.549 177.584 -0.008 0.000 1.175 59 A CA 1.901 53.947 52.037 0.014 0.000 0.628 59 A CB -0.574 18.432 19.000 0.010 0.000 0.814 59 A HN 0.688 nan 8.150 nan 0.000 0.444 60 E N -0.151 120.044 120.200 -0.009 0.000 1.997 60 E HA -0.272 4.078 4.350 0.000 0.000 0.201 60 E C 1.732 178.298 176.600 -0.057 0.000 1.011 60 E CA 1.588 57.973 56.400 -0.024 0.000 0.847 60 E CB -0.276 29.416 29.700 -0.013 0.000 0.787 60 E HN 0.451 nan 8.360 nan 0.000 0.472 61 E N 0.309 120.479 120.200 -0.049 0.000 2.401 61 E HA -0.187 4.163 4.350 0.000 0.000 0.204 61 E C 1.839 178.246 176.600 -0.321 0.000 1.036 61 E CA 0.724 57.056 56.400 -0.113 0.000 0.856 61 E CB -0.162 29.545 29.700 0.012 0.000 0.770 61 E HN 0.376 nan 8.360 nan 0.000 0.527 62 L N -1.190 119.932 121.223 -0.168 0.000 2.131 62 L HA -0.005 4.335 4.340 0.000 0.000 0.206 62 L C 2.120 178.897 176.870 -0.155 0.000 1.087 62 L CA 0.960 55.699 54.840 -0.168 0.000 0.767 62 L CB -0.284 41.764 42.059 -0.017 0.000 0.917 62 L HN 0.124 nan 8.230 nan 0.000 0.441 63 A N -0.686 122.072 122.820 -0.104 0.000 2.169 63 A HA -0.068 4.252 4.320 0.000 0.000 0.212 63 A C 1.810 179.340 177.584 -0.089 0.000 1.153 63 A CA 0.779 52.771 52.037 -0.075 0.000 0.756 63 A CB -0.466 18.507 19.000 -0.045 0.000 0.813 63 A HN 0.451 nan 8.150 nan 0.000 0.471 64 N N -0.535 118.085 118.700 -0.133 0.000 2.405 64 N HA 0.101 4.841 4.740 0.000 0.000 0.175 64 N C 1.186 176.607 175.510 -0.150 0.000 1.051 64 N CA 0.659 53.637 53.050 -0.119 0.000 0.899 64 N CB 0.172 38.597 38.487 -0.103 0.000 1.000 64 N HN 0.429 nan 8.380 nan 0.000 0.451 65 A N 0.362 123.026 122.820 -0.259 0.000 2.423 65 A HA 0.201 4.521 4.320 0.000 0.000 0.246 65 A C 1.302 178.823 177.584 -0.106 0.000 1.278 65 A CA 0.013 51.920 52.037 -0.216 0.000 0.903 65 A CB 0.241 18.968 19.000 -0.455 0.000 0.997 65 A HN 0.060 nan 8.150 nan 0.000 0.510 66 K N -0.717 119.629 120.400 -0.090 0.000 2.450 66 K HA 0.123 4.443 4.320 0.000 0.000 0.206 66 K C 1.106 177.688 176.600 -0.030 0.000 1.148 66 K CA -0.056 56.204 56.287 -0.044 0.000 1.014 66 K CB 0.428 32.904 32.500 -0.040 0.000 0.966 66 K HN 0.057 nan 8.250 nan 0.000 0.566 67 K N 1.319 121.697 120.400 -0.036 0.000 2.029 67 K HA 0.096 4.416 4.320 0.000 0.000 0.205 67 K C 1.981 178.572 176.600 -0.015 0.000 1.042 67 K CA 0.768 57.042 56.287 -0.023 0.000 0.949 67 K CB -0.497 31.988 32.500 -0.024 0.000 0.740 67 K HN 0.037 nan 8.250 nan 0.000 0.442 68 L N 1.899 123.112 121.223 -0.018 0.000 2.127 68 L HA -0.201 4.139 4.340 0.000 0.000 0.211 68 L C 2.669 179.534 176.870 -0.007 0.000 1.089 68 L CA 1.290 56.124 54.840 -0.010 0.000 0.757 68 L CB -0.480 41.573 42.059 -0.011 0.000 0.899 68 L HN 0.340 nan 8.230 nan 0.000 0.434 69 K N 0.977 121.371 120.400 -0.010 0.000 1.981 69 K HA -0.313 4.007 4.320 0.000 0.000 0.228 69 K C 1.975 178.576 176.600 0.001 0.000 1.050 69 K CA 2.613 58.899 56.287 -0.002 0.000 1.001 69 K CB -0.179 32.320 32.500 -0.003 0.000 0.738 69 K HN 0.334 nan 8.250 nan 0.000 0.447 70 E N 0.788 120.988 120.200 0.000 0.000 2.047 70 E HA -0.215 4.135 4.350 0.000 0.000 0.191 70 E C 2.001 178.604 176.600 0.006 0.000 0.987 70 E CA 1.940 58.342 56.400 0.004 0.000 0.799 70 E CB -0.648 29.054 29.700 0.003 0.000 0.752 70 E HN 0.561 nan 8.360 nan 0.000 0.449 71 Q N 0.241 120.044 119.800 0.005 0.000 2.248 71 Q HA -0.095 4.245 4.340 0.000 0.000 0.208 71 Q C 2.268 178.273 176.000 0.008 0.000 0.984 71 Q CA 1.764 57.572 55.803 0.009 0.000 0.875 71 Q CB -0.316 28.428 28.738 0.009 0.000 0.910 71 Q HN 0.414 nan 8.270 nan 0.000 0.433 72 L N -0.421 120.802 121.223 0.001 0.000 2.202 72 L HA 0.006 4.346 4.340 0.000 0.000 0.205 72 L C 1.406 178.270 176.870 -0.009 0.000 1.083 72 L CA 0.598 55.432 54.840 -0.010 0.000 0.790 72 L CB -0.170 41.881 42.059 -0.014 0.000 0.942 72 L HN 0.071 nan 8.230 nan 0.000 0.452 73 E N 0.436 120.636 120.200 0.000 0.000 2.494 73 E HA -0.036 4.314 4.350 0.000 0.000 0.193 73 E C 1.423 178.031 176.600 0.013 0.000 1.074 73 E CA 0.173 56.576 56.400 0.005 0.000 0.867 73 E CB 0.266 29.970 29.700 0.008 0.000 0.924 73 E HN 0.387 nan 8.360 nan 0.000 0.502 74 K N -0.222 120.187 120.400 0.015 0.000 2.286 74 K HA 0.123 4.443 4.320 0.000 0.000 0.203 74 K C 0.747 177.369 176.600 0.036 0.000 1.078 74 K CA -0.183 56.119 56.287 0.025 0.000 0.957 74 K CB 0.520 33.033 32.500 0.023 0.000 1.018 74 K HN 0.025 nan 8.250 nan 0.000 0.484 75 L N 1.784 123.027 121.223 0.033 0.000 2.490 75 L HA 0.141 4.481 4.340 0.000 0.000 0.245 75 L C 0.886 177.784 176.870 0.047 0.000 1.185 75 L CA 0.676 55.548 54.840 0.053 0.000 0.813 75 L CB 1.079 43.178 42.059 0.066 0.000 1.233 75 L HN 0.321 nan 8.230 nan 0.000 0.489 76 T N -1.251 113.359 114.554 0.092 0.000 2.793 76 T HA 0.438 4.788 4.350 0.000 0.000 0.299 76 T C -0.152 174.505 174.700 -0.071 0.000 1.038 76 T CA -0.576 61.606 62.100 0.137 0.000 0.948 76 T CB 0.970 70.080 68.868 0.403 0.000 1.231 76 T HN 0.306 nan 8.240 nan 0.000 0.538 77 V N 1.769 121.575 119.914 -0.180 0.000 2.658 77 V HA 0.347 4.467 4.120 0.000 0.000 0.259 77 V C 0.045 175.640 176.094 -0.832 0.000 0.933 77 V CA -0.723 61.330 62.300 -0.411 0.000 0.871 77 V CB 0.837 32.497 31.823 -0.271 0.000 1.062 77 V HN 1.281 nan 8.190 nan 0.000 0.479 78 T N 1.655 115.783 114.554 -0.710 0.000 2.767 78 T HA 0.836 5.186 4.350 0.000 0.000 0.288 78 T C -0.622 173.944 174.700 -0.222 0.000 0.963 78 T CA -0.479 61.199 62.100 -0.703 0.000 1.019 78 T CB 1.465 70.352 68.868 0.031 0.000 0.923 78 T HN 0.279 nan 8.240 nan 0.000 0.468 79 I N 3.146 123.603 120.570 -0.188 0.000 2.700 79 I HA 0.332 4.502 4.170 0.000 0.000 0.272 79 I C -2.953 173.136 176.117 -0.047 0.000 1.293 79 I CA -2.223 59.028 61.300 -0.081 0.000 0.989 79 I CB 1.421 39.371 38.000 -0.083 0.000 1.301 79 I HN 0.351 nan 8.210 nan 0.000 0.525 80 P HA 0.462 nan 4.420 nan 0.000 0.266 80 P C 0.298 177.603 177.300 0.009 0.000 1.586 80 P CA 0.023 63.125 63.100 0.004 0.000 1.088 80 P CB 0.950 32.664 31.700 0.023 0.000 1.584 81 A N 4.292 127.115 122.820 0.005 0.000 2.768 81 A HA 0.411 4.731 4.320 0.000 0.000 0.239 81 A C 0.537 178.142 177.584 0.036 0.000 1.794 81 A CA -0.041 52.009 52.037 0.021 0.000 0.853 81 A CB 0.296 19.308 19.000 0.021 0.000 1.725 81 A HN 0.272 nan 8.150 nan 0.000 0.648 82 K N -2.044 118.396 120.400 0.067 0.000 2.267 82 K HA 0.709 5.029 4.320 0.000 0.000 0.236 82 K C -0.343 176.282 176.600 0.043 0.000 1.030 82 K CA 0.138 56.488 56.287 0.104 0.000 0.930 82 K CB 1.796 34.416 32.500 0.200 0.000 1.182 82 K HN 1.045 nan 8.250 nan 0.000 0.474 83 A N -0.908 121.915 122.820 0.004 0.000 2.396 83 A HA 0.441 4.761 4.320 0.000 0.000 0.291 83 A C -0.105 177.291 177.584 -0.314 0.000 1.021 83 A CA -0.076 51.731 52.037 -0.384 0.000 0.563 83 A CB -0.197 18.648 19.000 -0.259 0.000 1.507 83 A HN 0.700 nan 8.150 nan 0.000 0.646 84 G N -1.512 107.061 108.800 -0.379 0.000 2.710 84 G HA2 0.497 4.457 3.960 0.000 0.000 0.215 84 G HA3 0.497 4.457 3.960 0.000 0.000 0.215 84 G C 0.264 175.116 174.900 -0.080 0.000 1.345 84 G CA 1.058 46.064 45.100 -0.156 0.000 0.812 84 G HN 0.743 nan 8.290 nan 0.000 0.606 85 E N -0.809 119.335 120.200 -0.094 0.000 3.068 85 E HA 0.325 4.675 4.350 0.000 0.000 0.156 85 E C 0.061 176.629 176.600 -0.052 0.000 0.914 85 E CA -0.053 56.317 56.400 -0.050 0.000 1.393 85 E CB 1.398 31.083 29.700 -0.025 0.000 1.016 85 E HN 0.452 nan 8.360 nan 0.000 0.434 89 L N 0.680 121.775 121.223 -0.213 0.000 2.456 89 L HA 0.061 4.401 4.340 0.000 0.000 0.266 89 L C 1.081 177.765 176.870 -0.310 0.000 1.258 89 L CA 0.682 55.381 54.840 -0.235 0.000 0.823 89 L CB 0.067 42.077 42.059 -0.082 0.000 1.100 89 L HN 0.574 nan 8.230 nan 0.000 0.531 90 F N -0.630 119.320 119.950 0.001 0.000 2.582 90 F HA 0.171 4.698 4.527 0.000 0.000 0.290 90 F C 1.549 177.349 175.800 -0.000 0.000 1.115 90 F CA 0.231 58.232 58.000 0.001 0.000 1.445 90 F CB 0.230 39.231 39.000 0.001 0.000 1.126 90 F HN 0.481 nan 8.300 nan 0.000 0.574 91 G N 0.449 109.341 108.800 0.154 0.000 4.487 91 G HA2 0.389 4.349 3.960 0.000 0.000 0.339 91 G HA3 0.389 4.349 3.960 0.000 0.000 0.339 91 G C 0.161 175.085 174.900 0.040 0.000 1.482 91 G CA 0.053 45.204 45.100 0.085 0.000 1.069 91 G HN 0.189 nan 8.290 nan 0.000 0.515 92 S N 0.626 116.339 115.700 0.021 0.000 4.228 92 S HA -0.287 4.183 4.470 0.000 0.000 0.448 92 S C 0.611 175.208 174.600 -0.004 0.000 1.527 92 S CA 1.365 59.565 58.200 -0.001 0.000 2.784 92 S CB -0.659 62.542 63.200 0.001 0.000 1.734 92 S HN 1.852 nan 8.310 nan 0.000 0.489 93 I N -3.152 117.412 120.570 -0.009 0.000 2.622 93 I HA 0.567 4.737 4.170 0.000 0.000 0.283 93 I C -0.636 175.473 176.117 -0.013 0.000 1.202 93 I CA -0.444 60.847 61.300 -0.013 0.000 1.075 93 I CB 1.878 39.863 38.000 -0.024 0.000 1.274 93 I HN 0.715 nan 8.210 nan 0.000 0.450 94 T N 2.932 117.480 114.554 -0.010 0.000 2.907 94 T HA 0.219 4.569 4.350 0.000 0.000 0.284 94 T C 1.061 175.752 174.700 -0.014 0.000 1.004 94 T CA 0.342 62.437 62.100 -0.009 0.000 1.063 94 T CB 1.824 70.689 68.868 -0.004 0.000 0.992 94 T HN 0.777 nan 8.240 nan 0.000 0.483 95 S N 3.029 118.720 115.700 -0.014 0.000 2.528 95 S HA -0.090 4.380 4.470 0.000 0.000 0.244 95 S C 1.798 176.391 174.600 -0.012 0.000 0.982 95 S CA 1.591 59.782 58.200 -0.016 0.000 0.953 95 S CB -0.431 62.761 63.200 -0.014 0.000 0.754 95 S HN 0.757 nan 8.310 nan 0.000 0.529 96 K N 0.738 121.133 120.400 -0.009 0.000 1.973 96 K HA -0.120 4.200 4.320 0.000 0.000 0.210 96 K C 2.083 178.679 176.600 -0.006 0.000 1.045 96 K CA 1.676 57.960 56.287 -0.005 0.000 0.937 96 K CB -0.434 32.065 32.500 -0.002 0.000 0.721 96 K HN 0.450 nan 8.250 nan 0.000 0.438 97 Q N 0.826 120.622 119.800 -0.007 0.000 2.449 97 Q HA -0.137 4.203 4.340 0.000 0.000 0.214 97 Q C 1.815 177.806 176.000 -0.014 0.000 0.986 97 Q CA 0.884 56.682 55.803 -0.008 0.000 0.893 97 Q CB -0.289 28.444 28.738 -0.008 0.000 0.940 97 Q HN 0.413 nan 8.270 nan 0.000 0.477 98 I N 0.711 121.270 120.570 -0.018 0.000 2.222 98 I HA -0.362 3.808 4.170 0.000 0.000 0.178 98 I C 2.198 178.304 176.117 -0.017 0.000 1.004 98 I CA 0.756 62.041 61.300 -0.024 0.000 1.334 98 I CB -0.788 37.198 38.000 -0.023 0.000 1.097 98 I HN 0.288 nan 8.210 nan 0.000 0.406 99 A N 0.461 123.274 122.820 -0.013 0.000 2.428 99 A HA -0.421 3.899 4.320 0.000 0.000 0.232 99 A C 1.825 179.409 177.584 0.000 0.000 1.624 99 A CA 3.022 55.056 52.037 -0.006 0.000 0.985 99 A CB -1.576 17.422 19.000 -0.002 0.000 0.733 99 A HN 0.703 nan 8.150 nan 0.000 0.525 100 E N -1.639 118.562 120.200 0.002 0.000 2.786 100 E HA -0.359 3.991 4.350 0.000 0.000 0.237 100 E C 1.971 178.577 176.600 0.010 0.000 0.950 100 E CA 1.966 58.369 56.400 0.005 0.000 1.380 100 E CB -0.957 28.745 29.700 0.003 0.000 1.351 100 E HN 0.578 nan 8.360 nan 0.000 0.484 101 S N 0.289 115.995 115.700 0.010 0.000 2.172 101 S HA -0.138 4.332 4.470 0.000 0.000 0.183 101 S C 1.805 176.433 174.600 0.047 0.000 1.393 101 S CA 0.767 58.981 58.200 0.025 0.000 2.441 101 S CB -0.543 62.668 63.200 0.019 0.000 0.372 101 S HN 0.435 nan 8.310 nan 0.000 0.349 102 L N 1.239 122.501 121.223 0.066 0.000 2.443 102 L HA -0.361 3.979 4.340 0.000 0.000 0.228 102 L C 1.606 178.536 176.870 0.099 0.000 1.137 102 L CA 2.243 57.142 54.840 0.099 0.000 0.859 102 L CB -2.009 40.028 42.059 -0.036 0.000 0.949 102 L HN 0.480 nan 8.230 nan 0.000 0.449 103 Q N -0.150 119.677 119.800 0.045 0.000 0.806 103 Q HA -0.117 4.223 4.340 0.000 0.000 0.842 103 Q C 2.132 178.155 176.000 0.038 0.000 0.883 103 Q CA 1.450 57.274 55.803 0.036 0.000 0.881 103 Q CB -0.681 28.068 28.738 0.018 0.000 0.933 103 Q HN 0.675 nan 8.270 nan 0.000 0.215 104 A N 0.654 123.488 122.820 0.023 0.000 2.030 104 A HA -0.405 3.915 4.320 0.000 0.000 0.266 104 A C 1.787 179.381 177.584 0.016 0.000 2.529 104 A CA 2.751 54.797 52.037 0.015 0.000 0.955 104 A CB -1.604 17.402 19.000 0.011 0.000 0.765 104 A HN 0.639 nan 8.150 nan 0.000 0.502 105 Q N -2.310 117.501 119.800 0.018 0.000 0.806 105 Q HA -0.192 4.148 4.340 0.000 0.000 0.842 105 Q C 1.764 177.771 176.000 0.012 0.000 0.883 105 Q CA 1.630 57.431 55.803 -0.003 0.000 0.881 105 Q CB -0.429 28.307 28.738 -0.003 0.000 0.933 105 Q HN 0.796 nan 8.270 nan 0.000 0.215 106 H N -0.956 118.108 119.070 -0.010 0.000 2.456 106 H HA -0.281 4.275 4.556 0.000 0.000 0.288 106 H C 1.175 176.501 175.328 -0.005 0.000 1.130 106 H CA 1.776 57.819 56.048 -0.007 0.000 1.173 106 H CB -0.277 29.477 29.762 -0.012 0.000 1.350 106 H HN 0.632 nan 8.280 nan 0.000 0.498 107 G N -0.944 107.916 108.800 0.100 0.000 1.676 107 G HA2 -0.215 3.745 3.960 0.000 0.000 0.199 107 G HA3 -0.215 3.745 3.960 0.000 0.000 0.199 107 G C -0.298 174.626 174.900 0.041 0.000 1.990 107 G CA -0.210 44.922 45.100 0.053 0.000 1.393 107 G HN 0.369 nan 8.290 nan 0.000 0.449 108 L N 3.397 124.643 121.223 0.039 0.000 2.499 108 L HA 0.374 4.714 4.340 0.000 0.000 0.273 108 L C 1.175 178.054 176.870 0.016 0.000 1.195 108 L CA -0.680 54.173 54.840 0.022 0.000 0.882 108 L CB 0.403 42.471 42.059 0.017 0.000 1.133 108 L HN 0.569 nan 8.230 nan 0.000 0.483 109 K N 6.002 126.409 120.400 0.012 0.000 2.489 109 K HA 0.190 4.510 4.320 0.000 0.000 0.278 109 K C -1.091 175.513 176.600 0.007 0.000 1.000 109 K CA -0.092 56.201 56.287 0.009 0.000 1.012 109 K CB 1.217 33.722 32.500 0.008 0.000 0.903 109 K HN 0.687 nan 8.250 nan 0.000 0.485 110 L N 1.428 122.654 121.223 0.005 0.000 2.506 110 L HA 0.210 4.550 4.340 0.000 0.000 0.257 110 L C -0.357 176.515 176.870 0.004 0.000 0.964 110 L CA -0.839 54.004 54.840 0.004 0.000 0.836 110 L CB 2.244 44.303 42.059 -0.000 0.000 1.384 110 L HN 0.728 nan 8.230 nan 0.000 0.410 111 D N 1.421 121.826 120.400 0.007 0.000 2.126 111 D HA 0.063 4.703 4.640 0.000 0.000 0.240 111 D C 0.232 176.533 176.300 0.001 0.000 1.316 111 D CA 0.606 54.610 54.000 0.006 0.000 0.945 111 D CB 0.592 41.398 40.800 0.010 0.000 1.301 111 D HN 0.536 nan 8.370 nan 0.000 0.537 112 K N -0.373 120.028 120.400 0.001 0.000 2.618 112 K HA 0.143 4.463 4.320 0.000 0.000 0.205 112 K C 0.916 177.514 176.600 -0.002 0.000 1.445 112 K CA -0.130 56.156 56.287 -0.002 0.000 1.034 112 K CB 0.257 32.756 32.500 -0.002 0.000 1.209 112 K HN 0.170 nan 8.250 nan 0.000 0.627 113 R N 1.307 121.807 120.500 0.000 0.000 2.254 113 R HA 0.196 4.536 4.340 0.000 0.000 0.195 113 R C 1.039 177.338 176.300 -0.001 0.000 0.957 113 R CA 0.098 56.198 56.100 -0.000 0.000 1.024 113 R CB 0.106 30.407 30.300 0.001 0.000 0.952 113 R HN 0.087 nan 8.270 nan 0.000 0.484 114 K N 1.549 121.949 120.400 -0.000 0.000 2.353 114 K HA 0.079 4.399 4.320 0.000 0.000 0.191 114 K C 1.077 177.675 176.600 -0.003 0.000 1.102 114 K CA -0.252 56.035 56.287 0.000 0.000 1.131 114 K CB -0.609 31.893 32.500 0.004 0.000 1.566 114 K HN -0.056 nan 8.250 nan 0.000 0.490 115 I N 2.365 122.933 120.570 -0.004 0.000 2.749 115 I HA -0.272 3.898 4.170 0.000 0.000 0.127 115 I C -0.214 175.900 176.117 -0.006 0.000 0.884 115 I CA 0.651 61.947 61.300 -0.007 0.000 2.784 115 I CB -0.631 37.362 38.000 -0.012 0.000 0.569 115 I HN 0.362 nan 8.210 nan 0.000 0.352 116 E N 7.502 127.699 120.200 -0.005 0.000 1.814 116 E HA 0.375 4.725 4.350 0.000 0.000 0.264 116 E C -0.599 175.998 176.600 -0.005 0.000 1.179 116 E CA -0.165 56.232 56.400 -0.004 0.000 0.972 116 E CB 0.405 30.103 29.700 -0.003 0.000 1.077 116 E HN 0.346 nan 8.360 nan 0.000 0.417 117 L N 2.225 123.445 121.223 -0.005 0.000 2.298 117 L HA 0.320 4.660 4.340 0.000 0.000 0.284 117 L C 1.174 178.042 176.870 -0.004 0.000 1.013 117 L CA -0.457 54.380 54.840 -0.006 0.000 0.824 117 L CB 1.413 43.468 42.059 -0.007 0.000 1.221 117 L HN 0.562 nan 8.230 nan 0.000 0.418 118 A N 3.032 125.850 122.820 -0.003 0.000 1.865 118 A HA -0.125 4.195 4.320 0.000 0.000 0.217 118 A C 0.701 178.284 177.584 -0.002 0.000 1.191 118 A CA 2.034 54.070 52.037 -0.002 0.000 0.623 118 A CB -0.163 18.835 19.000 -0.002 0.000 0.826 118 A HN 0.848 nan 8.150 nan 0.000 0.444 119 D N -3.309 117.089 120.400 -0.003 0.000 3.236 119 D HA 0.441 5.081 4.640 0.000 0.000 0.325 119 D C -0.635 175.662 176.300 -0.005 0.000 1.352 119 D CA 0.142 54.140 54.000 -0.003 0.000 0.979 119 D CB 0.522 41.321 40.800 -0.002 0.000 1.410 119 D HN 0.374 nan 8.370 nan 0.000 0.588 120 A N 0.914 123.731 122.820 -0.004 0.000 2.666 120 A HA 0.484 4.804 4.320 0.000 0.000 0.312 120 A C 0.811 178.390 177.584 -0.008 0.000 1.471 120 A CA -0.477 51.556 52.037 -0.006 0.000 1.134 120 A CB -1.255 17.744 19.000 -0.002 0.000 1.129 120 A HN 0.402 nan 8.150 nan 0.000 0.539 121 I N 0.912 121.476 120.570 -0.011 0.000 1.986 121 I HA -0.165 4.005 4.170 0.000 0.000 0.152 121 I C 2.111 178.217 176.117 -0.018 0.000 1.459 121 I CA 1.613 62.905 61.300 -0.014 0.000 0.615 121 I CB -0.200 37.790 38.000 -0.016 0.000 1.899 121 I HN 0.885 nan 8.210 nan 0.000 1.154 122 R N -2.924 117.561 120.500 -0.025 0.000 1.507 122 R HA 0.001 4.341 4.340 0.000 0.000 0.044 122 R C 1.283 177.558 176.300 -0.042 0.000 0.803 122 R CA 0.627 56.706 56.100 -0.036 0.000 3.420 122 R CB -1.330 28.948 30.300 -0.037 0.000 0.729 122 R HN 0.545 nan 8.270 nan 0.000 0.578 123 A N 2.382 125.185 122.820 -0.029 0.000 2.309 123 A HA 0.060 4.380 4.320 0.000 0.000 0.210 123 A C 0.932 178.505 177.584 -0.019 0.000 1.216 123 A CA 1.280 53.304 52.037 -0.023 0.000 0.731 123 A CB -0.801 18.195 19.000 -0.007 0.000 0.762 123 A HN 0.420 nan 8.150 nan 0.000 0.497 124 L N -4.133 117.072 121.223 -0.029 0.000 0.631 124 L HA -0.011 4.329 4.340 0.000 0.000 0.356 124 L C 0.773 177.638 176.870 -0.009 0.000 1.053 124 L CA 1.709 56.533 54.840 -0.027 0.000 1.222 124 L CB -1.081 40.959 42.059 -0.031 0.000 0.053 124 L HN 2.301 nan 8.230 nan 0.000 0.105 125 G N 0.260 109.049 108.800 -0.017 0.000 2.564 125 G HA2 -0.346 3.614 3.960 0.000 0.000 0.273 125 G HA3 -0.346 3.614 3.960 0.000 0.000 0.273 125 G C -0.421 174.452 174.900 -0.044 0.000 1.242 125 G CA 0.424 45.520 45.100 -0.008 0.000 0.951 125 G HN 1.528 nan 8.290 nan 0.000 0.564 126 Y N 2.010 122.350 120.300 0.065 0.000 2.531 126 Y HA 0.494 5.044 4.550 0.000 0.000 0.347 126 Y C 0.872 176.791 175.900 0.031 0.000 1.024 126 Y CA 1.066 59.204 58.100 0.063 0.000 1.306 126 Y CB 1.016 39.504 38.460 0.047 0.000 1.149 126 Y HN 0.515 nan 8.280 nan 0.000 0.527 127 T N 3.768 118.394 114.554 0.120 0.000 3.422 127 T HA 0.082 4.432 4.350 0.000 0.000 0.327 127 T C -0.733 173.994 174.700 0.045 0.000 0.840 127 T CA -1.300 60.843 62.100 0.072 0.000 1.126 127 T CB -0.187 68.702 68.868 0.035 0.000 1.008 127 T HN 0.598 nan 8.240 nan 0.000 0.485 128 N N 1.470 120.207 118.700 0.061 0.000 2.344 128 N HA 0.233 4.973 4.740 0.000 0.000 0.236 128 N C -0.536 174.983 175.510 0.016 0.000 1.279 128 N CA -0.296 52.778 53.050 0.040 0.000 0.882 128 N CB 0.542 39.059 38.487 0.049 0.000 1.110 128 N HN 0.286 nan 8.380 nan 0.000 0.436 129 V N 0.948 120.864 119.914 0.004 0.000 2.462 129 V HA 0.304 4.424 4.120 0.000 0.000 0.288 129 V C -2.366 173.726 176.094 -0.003 0.000 1.020 129 V CA -1.359 60.939 62.300 -0.004 0.000 0.857 129 V CB 1.681 33.495 31.823 -0.015 0.000 1.013 129 V HN 0.728 nan 8.190 nan 0.000 0.431 130 P HA 0.045 nan 4.420 nan 0.000 0.262 130 P C -0.151 177.148 177.300 -0.001 0.000 1.455 130 P CA 0.345 63.445 63.100 0.001 0.000 1.217 130 P CB 0.388 32.090 31.700 0.003 0.000 1.625 131 V N 5.272 125.184 119.914 -0.003 0.000 2.408 131 V HA 0.075 4.195 4.120 0.000 0.000 0.267 131 V C 1.051 177.147 176.094 0.003 0.000 1.047 131 V CA -0.353 61.945 62.300 -0.004 0.000 0.937 131 V CB 0.210 32.028 31.823 -0.010 0.000 0.999 131 V HN 0.330 nan 8.190 nan 0.000 0.472 132 K N 5.784 126.186 120.400 0.003 0.000 2.294 132 K HA 0.253 4.573 4.320 0.000 0.000 0.288 132 K C 0.337 176.947 176.600 0.016 0.000 1.072 132 K CA -0.046 56.245 56.287 0.006 0.000 0.960 132 K CB 0.427 32.926 32.500 -0.002 0.000 1.043 132 K HN 0.536 nan 8.250 nan 0.000 0.455 133 L N 0.878 122.120 121.223 0.033 0.000 2.121 133 L HA 0.061 4.401 4.340 0.000 0.000 0.200 133 L C 0.795 177.730 176.870 0.108 0.000 1.132 133 L CA 0.527 55.402 54.840 0.057 0.000 0.782 133 L CB -0.170 41.922 42.059 0.055 0.000 0.940 133 L HN 0.581 nan 8.230 nan 0.000 0.458 134 H N 0.092 119.160 119.070 -0.002 0.000 2.457 134 H HA 0.216 4.772 4.556 0.000 0.000 0.335 134 H C -1.883 173.445 175.328 -0.001 0.000 1.115 134 H CA -2.309 53.738 56.048 -0.001 0.000 1.219 134 H CB 1.624 31.386 29.762 -0.001 0.000 1.471 134 H HN -0.195 nan 8.280 nan 0.000 0.491 135 P HA -0.280 nan 4.420 nan 0.000 0.225 135 P C 0.066 177.266 177.300 -0.166 0.000 1.154 135 P CA 1.940 64.853 63.100 -0.311 0.000 0.885 135 P CB 0.467 31.904 31.700 -0.439 0.000 0.785 136 E N -2.061 118.058 120.200 -0.134 0.000 2.364 136 E HA 0.091 4.441 4.350 0.000 0.000 0.203 136 E C 0.491 177.099 176.600 0.014 0.000 0.888 136 E CA 0.067 56.447 56.400 -0.034 0.000 0.989 136 E CB -0.103 29.593 29.700 -0.006 0.000 0.985 136 E HN 0.160 nan 8.360 nan 0.000 0.499 137 V N -0.193 119.758 119.914 0.061 0.000 2.540 137 V HA 0.790 4.910 4.120 0.000 0.000 0.302 137 V C 0.070 176.213 176.094 0.081 0.000 1.035 137 V CA -0.237 62.106 62.300 0.071 0.000 0.873 137 V CB 1.463 33.337 31.823 0.085 0.000 0.992 137 V HN 0.234 nan 8.190 nan 0.000 0.428 138 T N 1.335 115.918 114.554 0.047 0.000 2.412 138 T HA 0.916 5.266 4.350 0.000 0.000 0.202 138 T C 0.285 175.001 174.700 0.028 0.000 0.848 138 T CA -0.337 61.787 62.100 0.040 0.000 1.196 138 T CB 1.294 70.175 68.868 0.022 0.000 2.323 138 T HN 2.201 nan 8.240 nan 0.000 0.482 139 A N 1.000 123.829 122.820 0.016 0.000 2.599 139 A HA 0.546 4.866 4.320 0.000 0.000 0.300 139 A C -0.277 177.309 177.584 0.003 0.000 1.151 139 A CA -0.636 51.406 52.037 0.009 0.000 0.883 139 A CB 0.206 19.208 19.000 0.004 0.000 1.480 139 A HN 0.586 nan 8.150 nan 0.000 0.401 140 T N 4.131 118.689 114.554 0.006 0.000 3.781 140 T HA 0.237 4.587 4.350 0.000 0.000 0.286 140 T C 0.534 175.238 174.700 0.008 0.000 1.277 140 T CA 0.201 62.305 62.100 0.006 0.000 1.136 140 T CB -0.675 68.198 68.868 0.009 0.000 1.202 140 T HN 0.601 nan 8.240 nan 0.000 0.884 141 L N 2.674 123.897 121.223 -0.000 0.000 2.479 141 L HA 0.532 4.872 4.340 0.000 0.000 0.249 141 L C 0.436 177.311 176.870 0.009 0.000 1.178 141 L CA -0.507 54.331 54.840 -0.002 0.000 0.811 141 L CB 0.770 42.813 42.059 -0.026 0.000 1.187 141 L HN 0.434 nan 8.230 nan 0.000 0.480 142 K N 1.113 121.526 120.400 0.023 0.000 2.118 142 K HA 0.583 4.903 4.320 0.000 0.000 0.267 142 K C -1.339 175.255 176.600 -0.009 0.000 0.991 142 K CA -0.829 55.494 56.287 0.059 0.000 0.916 142 K CB 1.668 34.257 32.500 0.148 0.000 1.041 142 K HN 0.334 nan 8.250 nan 0.000 0.455 143 V N 3.654 123.552 119.914 -0.026 0.000 2.462 143 V HA 0.124 4.244 4.120 0.000 0.000 0.288 143 V C -0.800 175.167 176.094 -0.212 0.000 1.020 143 V CA -0.819 61.391 62.300 -0.151 0.000 0.857 143 V CB 1.002 32.758 31.823 -0.113 0.000 1.013 143 V HN 0.966 nan 8.190 nan 0.000 0.431 144 H N 4.589 123.452 119.070 -0.345 0.000 2.673 144 H HA 0.682 5.238 4.556 0.000 0.000 0.293 144 H C -0.564 174.587 175.328 -0.295 0.000 1.065 144 H CA -0.598 55.111 56.048 -0.565 0.000 1.236 144 H CB 1.231 30.299 29.762 -1.158 0.000 1.389 144 H HN 0.306 nan 8.280 nan 0.000 0.481 145 V N 3.024 122.844 119.914 -0.158 0.000 4.410 145 V HA 0.348 4.469 4.120 0.000 0.000 0.268 145 V C 0.858 176.934 176.094 -0.030 0.000 1.081 145 V CA 0.265 62.506 62.300 -0.098 0.000 0.733 145 V CB 0.988 32.766 31.823 -0.075 0.000 1.170 145 V HN 1.053 nan 8.190 nan 0.000 0.374 146 T N -0.753 113.789 114.554 -0.021 0.000 3.137 146 T HA -0.034 4.316 4.350 0.000 0.000 0.396 146 T C -0.861 173.838 174.700 -0.001 0.000 1.675 146 T CA -0.513 61.586 62.100 -0.002 0.000 0.999 146 T CB -0.125 68.757 68.868 0.022 0.000 1.779 146 T HN 0.731 nan 8.240 nan 0.000 0.485 147 E N 2.901 123.099 120.200 -0.003 0.000 2.545 147 E HA 0.078 4.428 4.350 0.000 0.000 0.271 147 E C 1.230 177.845 176.600 0.025 0.000 1.508 147 E CA -0.007 56.397 56.400 0.007 0.000 1.774 147 E CB -0.004 29.690 29.700 -0.010 0.000 1.460 147 E HN 0.664 nan 8.360 nan 0.000 0.449 148 Q N 0.655 120.470 119.800 0.024 0.000 2.337 148 Q HA -0.360 3.980 4.340 0.000 0.000 0.214 148 Q C 0.276 176.295 176.000 0.031 0.000 1.024 148 Q CA 2.070 57.890 55.803 0.028 0.000 1.017 148 Q CB -1.239 27.515 28.738 0.027 0.000 1.005 148 Q HN 0.441 nan 8.270 nan 0.000 0.445 149 K N 0.000 120.422 120.400 0.037 0.000 2.780 149 K HA 0.000 4.320 4.320 0.000 0.000 0.191 149 K CA 0.000 56.316 56.287 0.047 0.000 0.838 149 K CB 0.000 32.522 32.500 0.037 0.000 1.064 149 K HN 0.000 nan 8.250 nan 0.000 0.543